3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 654161
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H22N2O5/c1-26-12-2-3-15-13(6-12)18(24)14(7-20-15)19(25)21-8-10-4-16(22)17(23)5-11(10)9-21/h2-3,6-7,10-11,16-17,22-23H,4-5,8-9H2,1H3,(H,20,24)/t10-,11+,16+,17-
• InChIKey: BNEDGMLLLOVTDS-BRTARUFTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.780291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.117259115
• LogD (pH = 7.4): -0.022903724
• Log P: 0.11944371
• 摩尔折射率: 96.0868 cm^3
• 极化性: 36.211132 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 102.86 Å^2
• 可自由旋转的化学键: 2